Three‐dimensional reference interaction site model self‐consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine (English)
- New search for: Tanaka, Yuichi
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- New search for: Tanaka, Yuichi
- New search for: Yoshida, Norio
- New search for: Nakano, Haruyuki
In:
Journal of Computational Chemistry
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36
, 22
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1655-1663
;
2015
- Article (Journal) / Electronic Resource
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Title:Three‐dimensional reference interaction site model self‐consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanine
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Contributors:
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Published in:Journal of Computational Chemistry ; 36, 22 ; 1655-1663
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Publisher:
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Publication date:2015-08-15
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Size:9 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 36, Issue 22
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1647
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H/D isotope effect on charge‐inverted hydrogen‐bonded systems: Systematic classification of three different types in H3XH…YH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculationUdagawa, Taro / Tachikawa, Masanori et al. | 2015
- 1655
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Three‐dimensional reference interaction site model self‐consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanineTanaka, Yuichi / Yoshida, Norio / Nakano, Haruyuki et al. | 2015
- 1664
-
Libcint: An efficient general integral library for Gaussian basis functionsSun, Qiming et al. | 2015
- 1672
-
The Cu^sub 2^O^sub 2^ torture track for a real-life system: [Cu^sub 2(btmgp)^sub 2^O^sub 2^]^sup 2+^ oxo and peroxo species in density functional calculationsMartin Rohrmüller et al. | 2015
- 1672
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The Cu2O2 torture track for a real‐life system: [Cu2(btmgp)2O2]2+ oxo and peroxo species in density functional calculations†Rohrmüller, Martin / Hoffmann, Alexander / Thierfelder, Christian / Herres‐Pawlis, Sonja / Schmidt, Wolf Gero et al. | 2015
- 1686
-
Orthogonal sampling in free-energy calculations of residue mutations in a tripeptide: TI versus [lamda]-LEUSNoah S Bieler et al. | 2015
- 1686
-
Orthogonal sampling in free‐energy calculations of residue mutations in a tripeptide: TI versus λ‐LEUSBieler, Noah S. / Hünenberger, Philippe H. et al. | 2015
- 1698
-
Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigationStenrup, Michael / Lindh, Roland / Fdez. Galván, Ignacio et al. | 2015
- 1709
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Energy exchange network of inter‐residue interactions within a thermally fluctuating protein molecule: A computational studyIshikura, Takakazu / Iwata, Yuki / Hatano, Tatsuro / Yamato, Takahisa et al. | 2015
- i
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Cover Image, Volume 36, Issue 22| 2015